Potassium trifluoro(3-fluorophenyl)borate

Introduction

CAS No. :	267006-24-6	MDL No. :	MFCD06659938
Formula :	C6H4BF4K	Boiling Point :	-
Linear Structure Formula :	K[C6H4FBF3]	InChI Key :	LOPFKHUYBDOHRD-UHFFFAOYSA-N
M.W :	202.00	Pubchem ID :	23697350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.11
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0477 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.12 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0571 mg/ml ; 0.000282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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